BioLiP

PDB

BioLiP

PDB CCD ID:

4TE

Number of entries in BioLiP:

Chemical formula:

C9 H12 O5

InChI:

InChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1

InChIKey:

YSNMFFYDVUEGJH-AZEWMMITSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(C(C2CC(C1O2)C)C(O)=O)C(O)=O
CACTVS 3.385	C[CH]1C[CH]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O
CACTVS 3.385	C[C@H]1C[C@@H]2O[C@H]1[C@H]([C@H]2C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2	C[C@H]1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2	CC1CC2C(C(C1O2)C(=O)O)C(=O)O

Name:

(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

ZINC:

ZINC000049560919

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).